3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid

C40H59N5O9 — CID 163018212

IUPAC3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
SMILESCC(C)CC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(O)CC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C40H59N5O9/c1-23(2)18-33(48)44-36(24(3)4)40(54)45-37(25(5)6)39(53)43-29(19-27-14-10-8-11-15-27)31(46)21-34(49)41-26(7)38(52)42-30(32(47)22-35(50)51)20-28-16-12-9-13-17-28/h8-17,23-26,29-32,36-37,46-47H,18-22H2,1-7H3,(H,41,49)(H,42,52)(H,43,53)(H,44,48)(H,45,54)(H,50,51)
InChIKeyJBLKOIKRLJBTMG-UHFFFAOYSA-N
MW753.94 g/mol
LogP1.86
Rot. Bonds22

About 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid

3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid (PubChem CID 163018212) has the molecular formula C40H59N5O9 and a molecular weight of 753.94 g/mol. Its IUPAC name is 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
PubChem CID163018212
Molecular FormulaC40H59N5O9
Molecular Weight753.94 g/mol
Exact Mass753.43
IUPAC Name3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid
SMILESCC(C)CC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(O)CC(=O)O)C(C)C)C(C)C
InChIInChI=1S/C40H59N5O9/c1-23(2)18-33(48)44-36(24(3)4)40(54)45-37(25(5)6)39(53)43-29(19-27-14-10-8-11-15-27)31(46)21-34(49)41-26(7)38(52)42-30(32(47)22-35(50)51)20-28-16-12-9-13-17-28/h8-17,23-26,29-32,36-37,46-47H,18-22H2,1-7H3,(H,41,49)(H,42,52)(H,43,53)(H,44,48)(H,45,54)(H,50,51)
InChIKeyJBLKOIKRLJBTMG-UHFFFAOYSA-N
XLogP1.86
TPSA223.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.94
LogP ≤ 51.86
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoyl]amino]-5-phenylpentanoic acid
CID 155899138
azane;(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
CID 135397151
(2S)-N-[(2S,3S)-2-hydroxy-5-methylhexan-3-yl]-3-methyl-2-[[(2S)-2-(3-methylbutanoylamino)-3-phenylpropanoyl]amino]butanamide;(3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-(propanoylamino)propanoyl]amino]heptanoic acid;methane
CID 158096797
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-3-hydroxy-5-[[(2S)-1-[[(2S,3S)-3-hydroxy-1-phenylbutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155899140
2-[[2-[[3-hydroxy-4-[[3-methyl-2-[[4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 123807497
2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]-3-methylbutanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 129035639
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
methyl (2S)-2-[[(2S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 10577917
(2S,3S)-N-(4-hydroxy-2-methylbutan-2-yl)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-[[(2S)-4-methyl-2-(3-methylbutanoylamino)pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanamide
CID 129035637
(3S,4S)-3-hydroxy-N-[(2S)-1-[[(4S,5S)-5-hydroxy-2-methyl-7-oxooctan-4-yl]amino]-1-oxopropan-2-yl]-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 160954246
5,5,5-trifluoro-3-hydroxy-4-[2-[[5,5,5-trifluoro-3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoylamino]pentanoic acid
CID 21146028
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-5-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-6-phenylhexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
CID 46936917

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid?
The IUPAC name of 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid (CID 163018212) is 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid is CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CC(=O)NC(C)C(=O)NC(Cc1ccccc1)C(O)CC(=O)O)C(C)C)C(C)C.
What is the InChIKey of 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid?
The InChIKey is JBLKOIKRLJBTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H59N5O9/c1-23(2)18-33(48)44-36(24(3)4)40(54)45-37(25(5)6)39(53)43-29(19-27-14-10-8-11-15-27)31(46)21-34(49)41-26(7)38(52)42-30(32(47)22-35(50)51)20-28-16-12-9-13-17-28/h8-17,23-26,29-32,36-37,46-47H,18-22H2,1-7H3,(H,41,49)(H,42,52)(H,43,53)(H,44,48)(H,45,54)(H,50,51).
What are the key properties of 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid?
3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid has a molecular weight of 753.94 g/mol, XLogP of 1.86, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-[2-[[3-hydroxy-4-[[3-methyl-2-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]propanoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 163018212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).